ChemSpider 2D Image | Altenusin | C15H14O6

Altenusin

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID140800

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1,1'-Biphenyl]-2-carboperoxoic acid, 4',5'-dihydroxy-5-methoxy-2'-methyl- [ACD/Index Name]
31186-12-6 [RN]
4',5'-Dihydroxy-5-methoxy-2'-methyl-2-biphenylcarboperoxoic acid [ACD/IUPAC Name]
4',5'-Dihydroxy-5-methoxy-2'-methyl-2-biphenylcarboperoxosäure [German] [ACD/IUPAC Name]
Acide 4',5'-dihydroxy-5-méthoxy-2'-méthyl-2-biphénylcarboperoxoïque [French] [ACD/IUPAC Name]
Altenusin
3602-13-9 [RN]
4',5'-DIHYDROXY-5-METHOXY-2'-METHYLBIPHENYL-2-CARBOPEROXOIC ACID

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MS 341 [DBID]
  • Miscellaneous
    • Bio Activity:

      Antibiotic. Antifungal penicillide. Non-competitive, specific neutral sphingomyelinase (N-SMase) inhibitor. Strong pp60c-Src inhibitor. Inhibits cFMS receptor tyrosine kinase (CSF-1/m-CSF receptor tyrosine kinase) which is implicated in cancer and bone diseases. Myosin light chain kinase inhibitor. Exhibits anti-HIV-1 integrase activity. Cytotoxic activity against mouse lymphoma cells. Anti-protozoan, trypanothione reductase (TR) inhibitor. Phytotoxin. Hello Bio [HB3755]
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB3755]
      Enzymes/Phosphodiesterase/Sphingomyelinase/N-Smase Hello Bio [HB3755]
      Non-competitive, specific neutral sphingomyelinase (N-SMase) inhibitor. Hello Bio [HB3755]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 525.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 199.2±26.4 °C
Index of Refraction: 1.628
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.34
ACD/KOC (pH 5.5): 330.87
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 12.73
ACD/KOC (pH 7.4): 180.38
Polar Surface Area: 96 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 210.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 6.76E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1505
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1357.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.766E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -15.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0276
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2552
   Biowin6 (MITI Non-Linear Model):   0.0674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2471
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.01E-007 Pa (6.76E-009 mm Hg)
  Log Koa (Koawin est  ): 17.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33 
       Octanol/air (Koa) model:  2.6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1613 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.211E+004
      Log Koc:  4.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.612E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.529  hours  
  Kb Half-Life at pH 7:       1.054  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.696 (BCF = 4.963)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.695E+013  hours   (2.789E+012 days)
    Half-Life from Model Lake : 7.303E+014  hours   (3.043E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.62e-008       2.91         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement